1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C28H34N2O3 — CID 110551646

IUPAC1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(c3ccc(OCC(C)C)cc3)=C(N3CCC(C)CC3)C2=O)c1
InChIInChI=1S/C28H34N2O3/c1-18(2)17-33-24-8-6-22(7-9-24)25-26(29-12-10-19(3)11-13-29)28(32)30(27(25)31)23-15-20(4)14-21(5)16-23/h6-9,14-16,18-19H,10-13,17H2,1-5H3
InChIKeyJYHFAVWTCGICJB-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.35
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551646) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551646
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(c3ccc(OCC(C)C)cc3)=C(N3CCC(C)CC3)C2=O)c1
InChIInChI=1S/C28H34N2O3/c1-18(2)17-33-24-8-6-22(7-9-24)25-26(29-12-10-19(3)11-13-29)28(32)30(27(25)31)23-15-20(4)14-21(5)16-23/h6-9,14-16,18-19H,10-13,17H2,1-5H3
InChIKeyJYHFAVWTCGICJB-UHFFFAOYSA-N
XLogP5.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570362
1-(4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551827
1-cycloheptyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551389
1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551407
3-(3,5-dimethylpiperidin-1-yl)-1-(4-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828
1-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547267
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549675
3-hydroxy-1-[4-(4-methylpiperidin-1-yl)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110584701
1-(3,4-dimethylphenyl)-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551710
3-(2,6-dimethylmorpholin-4-yl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551810
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557855
1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547875

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551646) is 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(c3ccc(OCC(C)C)cc3)=C(N3CCC(C)CC3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is JYHFAVWTCGICJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-18(2)17-33-24-8-6-22(7-9-24)25-26(29-12-10-19(3)11-13-29)28(32)30(27(25)31)23-15-20(4)14-21(5)16-23/h6-9,14-16,18-19H,10-13,17H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 446.59 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).